(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one

C19H18BrClN4O2 — CID 19569391

IUPAC(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1ccc(OC)c(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C19H18BrClN4O2/c1-3-25-19(16(20)10-23-25)17(26)6-4-13-5-7-18(27-2)14(8-13)11-24-12-15(21)9-22-24/h4-10,12H,3,11H2,1-2H3/b6-4+
InChIKeyPHNDICSDHSKWJX-GQCTYLIASA-N
MW449.74 g/mol
LogP4.47
Rot. Bonds7

About (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19569391) has the molecular formula C19H18BrClN4O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19569391
Molecular FormulaC19H18BrClN4O2
Molecular Weight449.74 g/mol
Exact Mass448.03
IUPAC Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1ccc(OC)c(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C19H18BrClN4O2/c1-3-25-19(16(20)10-23-25)17(26)6-4-13-5-7-18(27-2)14(8-13)11-24-12-15(21)9-22-24/h4-10,12H,3,11H2,1-2H3/b6-4+
InChIKeyPHNDICSDHSKWJX-GQCTYLIASA-N
XLogP4.47
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19569243
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569271
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563468
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568853
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569301
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560711
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 6211569
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569326
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 3589177
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543154
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
CID 19569382
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19569391) is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is CCn1ncc(Br)c1C(=O)/C=C/c1ccc(OC)c(Cn2cc(Cl)cn2)c1.
What is the InChIKey of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is PHNDICSDHSKWJX-GQCTYLIASA-N. The full InChI is InChI=1S/C19H18BrClN4O2/c1-3-25-19(16(20)10-23-25)17(26)6-4-13-5-7-18(27-2)14(8-13)11-24-12-15(21)9-22-24/h4-10,12H,3,11H2,1-2H3/b6-4+.
What are the key properties of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 449.74 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19569391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).